[4-(2-oxo-2-phenylmethoxycarbonyloxyethyl)phenyl] 4-(diaminomethylideneamino)benzoate

C24H21N3O6 — CID 170131573

IUPAC[4-(2-oxo-2-phenylmethoxycarbonyloxyethyl)phenyl] 4-(diaminomethylideneamino)benzoate
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc(CC(=O)OC(=O)OCc3ccccc3)cc2)cc1
InChIInChI=1S/C24H21N3O6/c25-23(26)27-19-10-8-18(9-11-19)22(29)32-20-12-6-16(7-13-20)14-21(28)33-24(30)31-15-17-4-2-1-3-5-17/h1-13H,14-15H2,(H4,25,26,27)
InChIKeyZNFMDYLYRDPPFN-UHFFFAOYSA-N
MW447.45 g/mol
LogP3.23
Rot. Bonds7

About [4-(2-oxo-2-phenylmethoxycarbonyloxyethyl)phenyl] 4-(diaminomethylideneamino)benzoate

[4-(2-oxo-2-phenylmethoxycarbonyloxyethyl)phenyl] 4-(diaminomethylideneamino)benzoate (PubChem CID 170131573) has the molecular formula C24H21N3O6 and a molecular weight of 447.45 g/mol. Its IUPAC name is [4-(2-oxo-2-phenylmethoxycarbonyloxyethyl)phenyl] 4-(diaminomethylideneamino)benzoate.

Molecular Properties

Compound Name[4-(2-oxo-2-phenylmethoxycarbonyloxyethyl)phenyl] 4-(diaminomethylideneamino)benzoate
PubChem CID170131573
Molecular FormulaC24H21N3O6
Molecular Weight447.45 g/mol
Exact Mass447.14
IUPAC Name[4-(2-oxo-2-phenylmethoxycarbonyloxyethyl)phenyl] 4-(diaminomethylideneamino)benzoate
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc(CC(=O)OC(=O)OCc3ccccc3)cc2)cc1
InChIInChI=1S/C24H21N3O6/c25-23(26)27-19-10-8-18(9-11-19)22(29)32-20-12-6-16(7-13-20)14-21(28)33-24(30)31-15-17-4-2-1-3-5-17/h1-13H,14-15H2,(H4,25,26,27)
InChIKeyZNFMDYLYRDPPFN-UHFFFAOYSA-N
XLogP3.23
TPSA143.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetate
CID 53444070
[4-(2-oxopropyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 144554287
2-[2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]oxyethyl-trimethylazanium
CID 169038079
[4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate;hydrochloride
CID 10113805
3-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonylamino]butanoic acid
CID 155107274
[4-[2-(2-morpholin-4-yl-2-oxoethoxy)-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20555120
[4-(2-methylpropanoyloxy)phenyl] 4-(diaminomethylideneamino)benzoate
CID 23341009
benzyl 4-acetyloxybenzoate
CID 734064
3-[[2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]amino]cyclohexane-1-carboxylic acid
CID 90291151
[4-[2-[ethyl(propyl)amino]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20575416
2-[4-[2,3,5,6-tetradeuterio-4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetic acid
CID 169440803
(4-phenylmethoxycarbonylphenyl) 4-phenylbenzoate
CID 19181931

Frequently Asked Questions

What is the IUPAC name of [4-(2-oxo-2-phenylmethoxycarbonyloxyethyl)phenyl] 4-(diaminomethylideneamino)benzoate?
The IUPAC name of [4-(2-oxo-2-phenylmethoxycarbonyloxyethyl)phenyl] 4-(diaminomethylideneamino)benzoate (CID 170131573) is [4-(2-oxo-2-phenylmethoxycarbonyloxyethyl)phenyl] 4-(diaminomethylideneamino)benzoate.
What is the SMILES notation for [4-(2-oxo-2-phenylmethoxycarbonyloxyethyl)phenyl] 4-(diaminomethylideneamino)benzoate?
The canonical SMILES for [4-(2-oxo-2-phenylmethoxycarbonyloxyethyl)phenyl] 4-(diaminomethylideneamino)benzoate is NC(N)=Nc1ccc(C(=O)Oc2ccc(CC(=O)OC(=O)OCc3ccccc3)cc2)cc1.
What is the InChIKey of [4-(2-oxo-2-phenylmethoxycarbonyloxyethyl)phenyl] 4-(diaminomethylideneamino)benzoate?
The InChIKey is ZNFMDYLYRDPPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O6/c25-23(26)27-19-10-8-18(9-11-19)22(29)32-20-12-6-16(7-13-20)14-21(28)33-24(30)31-15-17-4-2-1-3-5-17/h1-13H,14-15H2,(H4,25,26,27).
What are the key properties of [4-(2-oxo-2-phenylmethoxycarbonyloxyethyl)phenyl] 4-(diaminomethylideneamino)benzoate?
[4-(2-oxo-2-phenylmethoxycarbonyloxyethyl)phenyl] 4-(diaminomethylideneamino)benzoate has a molecular weight of 447.45 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-oxo-2-phenylmethoxycarbonyloxyethyl)phenyl] 4-(diaminomethylideneamino)benzoate is sourced from PubChem (CID 170131573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).